N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-methoxypyridine-4-carboxamide

• ChemBase编号: 436792
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(Sc2c(NC(=O)c3cc(ncc3)OC)cccc2)c([nH]nc1C)C
• Canonical SMILES: COc1nccc(c1)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H18N4O2S/c1-11-17(12(2)22-21-11)25-15-7-5-4-6-14(15)20-18(23)13-8-9-19-16(10-13)24-3/h4-10H,1-3H3,(H,20,23)(H,21,22)
• InChIKey: WNRQYVSEVIELOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-methoxypyridine-4-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-methoxypyridine-4-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-methoxyisonicotinamide

理论计算性质

JChem

• Acid pKa: 12.1453905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1068416
• LogD (pH = 7.4): 3.108086
• Log P: 3.1081095
• 摩尔折射率: 102.324 cm^3
• 极化性: 37.5366 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.9
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5